(2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)

C26H31ClN2O3RuS — CID 59537741

About (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)

(2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+) (PubChem CID 59537741) has the molecular formula C26H31ClN2O3RuS and a molecular weight of 588.14 g/mol. Its IUPAC name is (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+).

Molecular Properties

• Compound Name: (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
• PubChem CID: 59537741
• Molecular Formula: C26H31ClN2O3RuS
• Molecular Weight: 588.14 g/mol
• Exact Mass: 588.08
• IUPAC Name: (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
• SMILES: CC(C)(C)Oc1ccccc1CS(=O)(=O)[N-]C(c1ccccc1)C([NH-])c1ccccc1.Cl[Ru+3].[CH3-]
• InChI: InChI=1S/C25H28N2O3S.CH3.ClH.Ru/c1-25(2,3)30-22-17-11-10-16-21(22)18-31(28,29)27-24(20-14-8-5-9-15-20)23(26)19-12-6-4-7-13-19;;;/h4-17,23-24,26H,18H2,1-3H3;1H3;1H;/q-2;-1;;+4/p-1
• InChIKey: DQTBLBODZDTKFC-UHFFFAOYSA-M
• XLogP: 7.74
• TPSA: 81.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.14
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?

The IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+) (CID 59537741) is (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+).

What is the SMILES notation for (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?

The canonical SMILES for (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+) is CC(C)(C)Oc1ccccc1CS(=O)(=O)[N-]C(c1ccccc1)C([NH-])c1ccccc1.Cl[Ru+3].[CH3-].

What is the InChIKey of (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?

The InChIKey is DQTBLBODZDTKFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N2O3S.CH3.ClH.Ru/c1-25(2,3)30-22-17-11-10-16-21(22)18-31(28,29)27-24(20-14-8-5-9-15-20)23(26)19-12-6-4-7-13-19;;;/h4-17,23-24,26H,18H2,1-3H3;1H3;1H;/q-2;-1;;+4/p-1.

What are the key properties of (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?

(2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+) has a molecular weight of 588.14 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-azanidyl-1,2-diphenylethyl)-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+) is sourced from PubChem (CID 59537741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).